GENERAL INFO

Title: 000006074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.10110506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9668 -0.0038 -0.2272 13.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2570 -110.4815 -129.4256 -3.3452 -0.8453 -0.5298

JOB |

Energies

Energy Value Units
SCF Done: -1245.10110650 Eh
Zero-point correction 0.399549 Eh
Thermal correction to Energy 0.421161 Eh
Thermal correction to Enthalpy 0.422105 Eh
Thermal correction to Gibbs Free Energy 0.348664 Eh
Sum of electronic and zero-point Energies -1244.701557 Eh
Sum of electronic and thermal Energies -1244.679946 Eh
Sum of electronic and thermal Enthalpies -1244.679002 Eh
Sum of electronic and thermal Free Energies -1244.752442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2309 -1.1531 0.0255 13.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7860 -110.9307 -129.3402 -0.1731 -0.5523 1.8484

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